N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 559600
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C21H28N4O/c1-17-4-6-18(7-5-17)24-21(8-2-3-9-21)19(26)23-14-20(10-11-20)15-25-13-12-22-16-25/h4-7,12-13,16,24H,2-3,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: KQLGOAKYGSGTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3786864
• LogD (pH = 7.4): 2.843746
• Log P: 2.911847
• Molar Refractivity: 104.3125 cm^3
• Polarizability: 39.648876 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -4.53
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7